1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 673163
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1c(coc1C)CN1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1occ(n1)CN1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C17H23N3O/c1-14-6-3-4-7-17(14)20-9-5-8-19(10-11-20)12-16-13-21-15(2)18-16/h3-4,6-7,13H,5,8-12H2,1-2H3
• InChIKey: VVQYUESFWSJCNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(2-methylphenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49048647
• LogD (pH = 7.4): 2.078339
• Log P: 2.3726914
• 摩尔折射率: 85.6838 cm^3
• 极化性: 32.41567 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -1.97
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3